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BDBM579042

E3L028394
Internal ID: BDB028394
Activity data available Local docking-ready structure
Dock with Q9BQA1
Structure
/e3_file/ligand_db/generated/BDB028394/BDB028394.sdf
Basic Properties
Compound ID
E3L028394
Internal ID
BDB028394
Molecular formula
C21H17ClN6O
Molecular weight
404.861000
Exact mass
404.115237
XLogP
3.5354
TPSA
113.3800
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 1273.00000000 nM
2 activity record(s) imported
InChIKey
SWZIHFFKLFVZFM-LLVKDONJSA-N
SMILES
C[C@@H](N)c1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3cccc(Cl)c3C#N)cc12
Aliases
BDBM579042 (preferred) 2-[4-[4-[(1R)-1-aminoethyl]-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-6-chlorobenzonitrile (source_name) BDBM579042 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q9BQA1 WDR77;MEP50;WD45;HKMT1069;Nbla10071
Methylosome protein WDR77		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM579042 medium
; target=Protein arginine N-methyltransferase 5
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM579042 Open - 10.7270/Q23F4SWQ; 10.7270/Q2V128N9
PubChem CID156159716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](N)c1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3cccc(Cl)c3C#N)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028394/BDB028394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028394/BDB028394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028394/BDB028394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028394/BDB028394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028394/BDB028394.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579042 IC50 1273 nM Low DOI: 10.7270/Q2V128N9 1
Protein arginine N-methyltransferase 5
Q9BQA1
E3 ligase component 		BindingDB:BDBM579042 IC50 1273 nM Low DOI: 10.7270/Q23F4SWQ 1